1-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 823200
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(C(=O)NC(c2c(nc(nc2)c2ccncc2)C)C)n(ncc1)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1ccnn1C
• InChI: InChI=1S/C17H18N6O/c1-11-14(10-19-16(21-11)13-4-7-18-8-5-13)12(2)22-17(24)15-6-9-20-23(15)3/h4-10,12H,1-3H3,(H,22,24)
• InChIKey: MITOEFCWHXCGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}pyrazole-3-carboxamide
• 别名: 1-methyl-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.437187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7302319
• LogD (pH = 7.4): 0.7329377
• Log P: 0.7329723
• 摩尔折射率: 112.3554 cm^3
• 极化性: 34.36773 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.33
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4